tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate

C21H31N5O3S — CID 144698914

IUPACtert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate
SMILESCCc1nc(N2CCC(CCNC(=O)OC(C)(C)C)CC2)c2sc(C(N)=O)cc2n1
InChIInChI=1S/C21H31N5O3S/c1-5-16-24-14-12-15(18(22)27)30-17(14)19(25-16)26-10-7-13(8-11-26)6-9-23-20(28)29-21(2,3)4/h12-13H,5-11H2,1-4H3,(H2,22,27)(H,23,28)
InChIKeyGXYIQAIKSAZMFZ-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate (PubChem CID 144698914) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate
PubChem CID144698914
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Nametert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate
SMILESCCc1nc(N2CCC(CCNC(=O)OC(C)(C)C)CC2)c2sc(C(N)=O)cc2n1
InChIInChI=1S/C21H31N5O3S/c1-5-16-24-14-12-15(18(22)27)30-17(14)19(25-16)26-10-7-13(8-11-26)6-9-23-20(28)29-21(2,3)4/h12-13H,5-11H2,1-4H3,(H2,22,27)(H,23,28)
InChIKeyGXYIQAIKSAZMFZ-UHFFFAOYSA-N
XLogP3.48
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate (CID 144698914) is tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate is CCc1nc(N2CCC(CCNC(=O)OC(C)(C)C)CC2)c2sc(C(N)=O)cc2n1.
What is the InChIKey of tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate?
The InChIKey is GXYIQAIKSAZMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-5-16-24-14-12-15(18(22)27)30-17(14)19(25-16)26-10-7-13(8-11-26)6-9-23-20(28)29-21(2,3)4/h12-13H,5-11H2,1-4H3,(H2,22,27)(H,23,28).
What are the key properties of tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate has a molecular weight of 433.58 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(6-carbamoyl-2-ethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 144698914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).